(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H12F2N2OS — CID 18864033

About (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18864033) has the molecular formula C22H12F2N2OS and a molecular weight of 390.41 g/mol. Its IUPAC name is (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 18864033
• Molecular Formula: C22H12F2N2OS
• Molecular Weight: 390.41 g/mol
• Exact Mass: 390.06
• IUPAC Name: (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2cccc(F)c2)o1)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C22H12F2N2OS/c23-17-6-4-14(5-7-17)20-13-28-22(26-20)16(12-25)11-19-8-9-21(27-19)15-2-1-3-18(24)10-15/h1-11,13H/b16-11+
• InChIKey: XWTROZZEQIMPQF-LFIBNONCSA-N
• XLogP: 6.41
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.41
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18864033) is (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccc(F)c2)o1)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is XWTROZZEQIMPQF-LFIBNONCSA-N. The full InChI is InChI=1S/C22H12F2N2OS/c23-17-6-4-14(5-7-17)20-13-28-22(26-20)16(12-25)11-19-8-9-21(27-19)15-2-1-3-18(24)10-15/h1-11,13H/b16-11+.

What are the key properties of (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 390.41 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-fluorophenyl)furan-2-yl]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18864033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).